[(E)-[(2-hydroxyphenyl)methylidene]amino]urea

• ChemBase ID: 231710
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: C(=O)(N/N=C/c1c(O)cccc1)N
• Canonical SMILES: NC(=O)N/N=C/c1ccccc1O
• InChI: InChI=1S/C8H9N3O2/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,11,13)/b10-5+
• InChIKey: IZXDQSKCOWSUOG-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[(2-hydroxyphenyl)methylidene]amino]urea
• IUPAC Traditional name: salicylaldehyde, semicarbazone
• Synonyms: 2-hydroxybenzaldehyde semicarbazone

Database IDs

• CAS Number: 3030-97-5
• MDL Number: MFCD00464912
• PubChem SID: 164287620
• PubChem CID: 5354157

CALCULATED PROPERTIES

• Acid pKa: 8.756147
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4715945
• LogD (pH = 7.4): 0.45325795
• Log P: 0.47184944
• Molar Refractivity: 48.2226 cm^3
• Polarizability: 17.713776 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.618

Product Information

• Purity: 95%